(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-nitrophenyl)prop-2-enamide

C18H14BrN3O5 — CID 6258142

IUPAC(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
SMILESCOc1cc(Br)c(/C=C(\C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C18H14BrN3O5/c1-26-16-7-11(15(19)9-17(16)27-2)6-12(10-20)18(23)21-13-4-3-5-14(8-13)22(24)25/h3-9H,1-2H3,(H,21,23)/b12-6+
InChIKeyHMGHYKMGWIQVJR-WUXMJOGZSA-N
MW432.23 g/mol
LogP3.92
Rot. Bonds6

About (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-nitrophenyl)prop-2-enamide

(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-nitrophenyl)prop-2-enamide (PubChem CID 6258142) has the molecular formula C18H14BrN3O5 and a molecular weight of 432.23 g/mol. Its IUPAC name is (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
PubChem CID6258142
Molecular FormulaC18H14BrN3O5
Molecular Weight432.23 g/mol
Exact Mass431.01
IUPAC Name(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-nitrophenyl)prop-2-enamide
SMILESCOc1cc(Br)c(/C=C(\C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1OC
InChIInChI=1S/C18H14BrN3O5/c1-26-16-7-11(15(19)9-17(16)27-2)6-12(10-20)18(23)21-13-4-3-5-14(8-13)22(24)25/h3-9H,1-2H3,(H,21,23)/b12-6+
InChIKeyHMGHYKMGWIQVJR-WUXMJOGZSA-N
XLogP3.92
TPSA114.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.23
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(Z)-2-cyano-3-(2-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 124644502
(Z)-2-cyano-N-(3,4-dimethoxyphenyl)-3-(3-nitroanilino)prop-2-enamide
CID 108815044
2-cyano-3-(4-methoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 2866105
(Z)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-hydroxyphenyl)prop-2-enamide
CID 1269805
(E)-2-cyano-N-(3,4-dimethoxyphenyl)-3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]prop-2-enamide
CID 31676499
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-fluorophenyl)prop-2-enamide
CID 7909185
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 124549587
(E)-2-cyano-3-(3-iodo-4,5-dimethoxyphenyl)-N-(3-nitrophenyl)prop-2-enamide
CID 1274762
2-[5-bromo-4-[(Z)-2-cyano-3-(3-methylanilino)-3-oxoprop-1-enyl]-2-methoxyphenoxy]acetic acid
CID 18530561
(E)-2-cyano-N-(3-nitrophenyl)-3-(2-propoxyphenyl)prop-2-enamide
CID 19206731
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(4-sulfamoylphenyl)prop-2-enamide
CID 1070910
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(2,6-dichlorophenyl)prop-2-enamide
CID 2713839

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-nitrophenyl)prop-2-enamide (CID 6258142) is (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-nitrophenyl)prop-2-enamide is COc1cc(Br)c(/C=C(\C#N)C(=O)Nc2cccc([N+](=O)[O-])c2)cc1OC.
What is the InChIKey of (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
The InChIKey is HMGHYKMGWIQVJR-WUXMJOGZSA-N. The full InChI is InChI=1S/C18H14BrN3O5/c1-26-16-7-11(15(19)9-17(16)27-2)6-12(10-20)18(23)21-13-4-3-5-14(8-13)22(24)25/h3-9H,1-2H3,(H,21,23)/b12-6+.
What are the key properties of (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-nitrophenyl)prop-2-enamide?
(E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-nitrophenyl)prop-2-enamide has a molecular weight of 432.23 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-bromo-4,5-dimethoxyphenyl)-2-cyano-N-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 6258142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).